MMsINC Database Search


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MMsINC code: MMs01718847

Type: Neutral
Formula: C₂₁H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C)c1n(ncc1)C(C)C)c1ccccc1

InChI:

InChI=1/C21H24N4O3S/c1-16(2)25-21(13-14-22-25)24(29(27,28)19-7-5-4-6-8-19)15-20(26)23-18-11-9-17(3)10-12-18/h4-14,16H,15H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1968 kcal/mol

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -4.88838	SlogP: 3.70192	Reactive groups: 0

Topological Properties
Globularity: 0.114614	Sterimol/B1: 4.00961	Sterimol/B2: 4.5488	Sterimol/B3: 5.37226
Sterimol/B4: 7.61596	Sterimol/L: 16.8593

Surface and Volume Properties
Accessible surface: 655.338	Positive charged surface: 397.072	Negative charged surface: 258.266	Volume: 389.375
Hydrophobic surface: 528.443	Hydrophilic surface: 126.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.